Authors: T. Werder, J.H. Walther and P. Koumoutsakos
Affilation: Inst. of Computational Sciences, ETH, Switzerland
Pages: 490 - 493
Keywords: contact angle, hydrophobic hydration, nanofluidics, carbon nanotubes, self organization between the point charges residing on the atom
Molecular dynamics simulations are used to study the hydrophobic-hydrophilic behavior of carbon nanotubes in water. We report contact angles for tube diameters ranging from 25 to 75 and for droplets containing up to 4632 water molecules. Furthermore, we investigate the interaction between two carbon nanotubes immersed in water and we extract a the hydration acting between the tubes. We ﬁnd that two (16,0) carbon nanotubes in water exhibit drying of the interstitial water for an initial minimal carbon-carbon distance of 10-12 ˚A. Finally, a tentative study of a cluster of sixteen carbon nanotubes in water reveals interesting self arranging behavior into carbon nanotube ropes.
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